1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate

About 1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate

1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate (PubChem CID 139477456) has the molecular formula C32H42ClNO5 and a molecular weight of 556.14 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate.

Molecular Properties

Compound Name	1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate
PubChem CID	139477456
Molecular Formula	C32H42ClNO5
Molecular Weight	556.14 g/mol
Exact Mass	555.28
IUPAC Name	1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate
SMILES	C=CCCCCN1CCCCc2cc(Cl)ccc2COc2ccc([C@H](CC(=O)OC)C(=O)OC(C)(C)C)cc21
InChI	InChI=1S/C32H42ClNO5/c1-6-7-8-10-17-34-18-11-9-12-23-19-26(33)15-13-25(23)22-38-29-16-14-24(20-28(29)34)27(21-30(35)37-5)31(36)39-32(2,3)4/h6,13-16,19-20,27H,1,7-12,17-18,21-22H2,2-5H3/t27-/m0/s1
InChIKey	HABPOWQMYQZQCO-MHZLTWQESA-N
XLogP	7.41
TPSA	65.07 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.14
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate?

The IUPAC name of 1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate (CID 139477456) is 1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate.

What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate?

The canonical SMILES for 1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate is C=CCCCCN1CCCCc2cc(Cl)ccc2COc2ccc([C@H](CC(=O)OC)C(=O)OC(C)(C)C)cc21.

What is the InChIKey of 1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate?

The InChIKey is HABPOWQMYQZQCO-MHZLTWQESA-N. The full InChI is InChI=1S/C32H42ClNO5/c1-6-7-8-10-17-34-18-11-9-12-23-19-26(33)15-13-25(23)22-38-29-16-14-24(20-28(29)34)27(21-30(35)37-5)31(36)39-32(2,3)4/h6,13-16,19-20,27H,1,7-12,17-18,21-22H2,2-5H3/t27-/m0/s1.

What are the key properties of 1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate?

1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate has a molecular weight of 556.14 g/mol, XLogP of 7.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate is sourced from PubChem (CID 139477456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).